5U3E

Crystal Structure of Native Lectin from Canavalia bonariensis Seeds (CaBo) complexed with alpha-methyl-D-mannoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.42
Spacegroup name	I 2 2 2
Unit cell lengths	64.169, 70.030, 111.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.093 - 2.300
R-factor	0.231
Rwork	0.228
R-free	0.28290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ovu
RMSD bond length	0.009
RMSD bond angle	1.068
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.093	47.310	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.108	0.069	0.250
Number of reflections	11449
<I/σ(I)>	9.5
Completeness [%]	99.6	99.4	99.1
Redundancy	5.9	5.5	5.9
CC(1/2)	0.992	0.994	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	100 mM Sodium Acetate, pH 4.8 10% PEG 3000 400 mM Zync Acetate